CID 13353973

96122-32-6

Structural Information

Molecular Formula
C23H30N2O2S
SMILES
CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2OCCN4CCN(CC4)CCO
InChI
InChI=1S/C23H30N2O2S/c1-18-6-7-22-21(16-18)23(20-5-3-2-4-19(20)17-28-22)27-15-13-25-10-8-24(9-11-25)12-14-26/h2-7,16,23,26H,8-15,17H2,1H3
InChIKey
NYZCWGYUSYENKK-UHFFFAOYSA-N
Compound name
2-[4-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]ethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2028 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21008 196.3
[M+Na]+ 421.19202 199.5
[M-H]- 397.19552 199.9
[M+NH4]+ 416.23662 205.8
[M+K]+ 437.16596 197.4
[M+H-H2O]+ 381.20006 187.5
[M+HCOO]- 443.20100 202.8
[M+CH3COO]- 457.21665 202.6
[M+Na-2H]- 419.17747 196.0
[M]+ 398.20225 193.0
[M]- 398.20335 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.